Results 191 to 200 of about 61,301 (268)

Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response Approach. [PDF]

J Phys Chem A
Kumar R, Luber S.
europepmc   +1 more source

Bandgap‐Engineered AlGaAs/GaAs Heterostructures for Wavelength‐Selective Dual‐Polarity Photoelectrochemistry

Advanced Functional Materials, EarlyView.
Bandgap‐engineered AlGaAs/GaAs heterostructures exhibit wavelength‐selective dual‐polarity photoelectrochemistry, switching from photocathodic to photoanodic response depending on excitation wavelength. The polarity transition is governed by band‐selective absorption, built‐in electric‐field‐driven carrier transport, and interfacial charge‐transfer ...
Yukai Mao, Lipin Chen, Jules Courtin, Siyu Lin, Gangri Cai, Yan Zhu, Yoan Léger, Nicolas Bertru, Jinshi Zhao, Charles Cornet   +9 more
wiley   +1 more source

Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins. [PDF]

BMC Chem
Kleandrova VV, Cordeiro MNDS, Speck-Planche A.   +2 more
europepmc   +1 more source

Shaping Matter with Acoustic Waves: From Particles to Functional Structures

Advanced Functional Materials, EarlyView.
Acoustic‐directed assembly is reviewed as a materials‐oriented strategy for organizing particles, polymers, metals, and biological systems into functional structures. The review distinguishes reversible manipulation from permanent structure formation through medium fixation, particle fixation, and in situ material generation, highlighting routes toward
Avraham Kenigsberg, Shelly Zlotnikov, Maya Fiorentino, Yuval Elias, Ornit Nagler‐Avramovitz, Hagay Shpaisman   +5 more
wiley   +1 more source

Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles. [PDF]

J Chem Theory Comput
Shumberger BM, Crawford TD.
europepmc   +1 more source

Clusterization‐Triggered Emission from Cellulose‐Based Luminophores in Dilute Aqueous Solution through Imine Formation

Advanced Functional Materials, EarlyView.
Clusterization‐triggered emission is realized in dilute aqueous solution by introducing imine linkages into cellulose‐based luminophores. Imine functionalization creates O/N‐rich, hydrogen‐bonded clustered microenvironments that stabilize emissive states and restrict molecular motions. Luminescence is tunable by amine type and multiplicity.
Yazhou Su, Akihide Sugawara, Madhurangika Panchabashini Horathal Pedige, Youhei Takeda, Satoshi Minakata, Hiroshi Uyama   +5 more
wiley   +1 more source

Sustainable Electrochemical Synthesis of High‐Quality MXenes: Mechanistic Insights, Applications, Challenges, and Technological Prospects

Advanced Functional Materials, EarlyView.
Electrochemical etching provides an eco‐friendly alternative to hazardous HF methods for MXene production. This approach facilitates the selective isolation of the A‐layer from MAX phases with tunable surface terminations. Controlling voltage, electrolytes, temperature, and duration enables the optimal structural integrity. Nevertheless, existing scale
Jagdeep Singh, Madhusudhana M Devadiga, Santosh K. Tiwari, AS Dhaliwal, Gurpreet Singh Selopal   +4 more
wiley   +1 more source

Simulation of Linear and Cyclic Alkanes with Second-Order Møller-Plesset Perturbation Theory through Adaptive Force Matching. [PDF]

J Chem Theory Comput
Nikitin A, Wang F.
europepmc   +1 more source

Microscopic Origin of Temperature‐Dependent Anisotropic Heat Transport in Ultrawide‐Bandgap Rutile GeO2

Advanced Functional Materials, EarlyView.
Rutile GeO2${\rm GeO}_{2}$ exhibits orientation‐dependent heat transport with temperature‐dependent anisotropy, showing higher cross‐plane thermal conductivity along [001] than along the equivalent in‐plane [100] and [010] directions. Temperature‐dependent TDTR measurements and first‐principles phonon calculations identify the microscopic phonon ...
Pouria Emtenani, Marta Loletti, Felix Nippert, Eduardo Bedê Barros, Zbigniew Galazka, Hans Tornatzky, Christian Thomsen, Juan Sebastián Reparaz, Riccardo Rurali, Markus R. Wagner   +9 more
wiley   +1 more source

Second-harmonic generation tensors from high-throughput density-functional perturbation theory. [PDF]

Sci Data
Trinquet V, Naccarato F, Brunin G, Petretto G, Wirtz L, Hautier G, Rignanese GM.   +6 more
europepmc   +1 more source